USER MOD reduce.3.24.130724 H: found=0, std=0, add=243, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 245 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 12 MET CE :methyl -146:sc= -0.774 (180deg=-1.07) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.013 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc= -2.71 K(o=-2.7,f=-3.4!) USER MOD Single : A 25 GLN : amide:sc= -2.51 K(o=-2.5,f=-8.8!) USER MOD Single : A 26 GLN : amide:sc= 0 K(o=0,f=-1.3!) USER MOD Single : A 27 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 32 N ASP A 3 4.291 -3.351 8.088 1.00 0.00 N ATOM 33 CA ASP A 3 5.293 -2.802 7.132 1.00 0.00 C ATOM 34 C ASP A 3 6.047 -3.963 6.484 1.00 0.00 C ATOM 35 O ASP A 3 6.440 -3.899 5.338 1.00 0.00 O ATOM 36 CB ASP A 3 6.276 -1.900 7.880 1.00 0.00 C ATOM 37 CG ASP A 3 7.076 -2.737 8.880 1.00 0.00 C ATOM 38 OD1 ASP A 3 7.945 -3.474 8.444 1.00 0.00 O ATOM 39 OD2 ASP A 3 6.806 -2.628 10.065 1.00 0.00 O ATOM 0 HA ASP A 3 4.789 -2.216 6.363 1.00 0.00 H new ATOM 0 HB2 ASP A 3 6.950 -1.415 7.174 1.00 0.00 H new ATOM 0 HB3 ASP A 3 5.736 -1.109 8.401 1.00 0.00 H new ATOM 44 N GLU A 4 6.243 -5.029 7.212 1.00 0.00 N ATOM 45 CA GLU A 4 6.957 -6.201 6.635 1.00 0.00 C ATOM 46 C GLU A 4 6.099 -6.808 5.526 1.00 0.00 C ATOM 47 O GLU A 4 6.557 -7.037 4.424 1.00 0.00 O ATOM 48 CB GLU A 4 7.190 -7.247 7.727 1.00 0.00 C ATOM 49 CG GLU A 4 8.190 -8.293 7.229 1.00 0.00 C ATOM 50 CD GLU A 4 8.345 -9.393 8.280 1.00 0.00 C ATOM 51 OE1 GLU A 4 7.673 -9.313 9.295 1.00 0.00 O ATOM 52 OE2 GLU A 4 9.131 -10.297 8.051 1.00 0.00 O ATOM 0 H GLU A 4 5.940 -5.138 8.180 1.00 0.00 H new ATOM 0 HA GLU A 4 7.918 -5.884 6.229 1.00 0.00 H new ATOM 0 HB2 GLU A 4 7.569 -6.767 8.630 1.00 0.00 H new ATOM 0 HB3 GLU A 4 6.248 -7.727 7.992 1.00 0.00 H new ATOM 0 HG2 GLU A 4 7.846 -8.721 6.287 1.00 0.00 H new ATOM 0 HG3 GLU A 4 9.154 -7.825 7.033 1.00 0.00 H new ATOM 59 N ASP A 5 4.851 -7.065 5.808 1.00 0.00 N ATOM 60 CA ASP A 5 3.958 -7.654 4.774 1.00 0.00 C ATOM 61 C ASP A 5 3.575 -6.572 3.763 1.00 0.00 C ATOM 62 O ASP A 5 3.678 -6.758 2.567 1.00 0.00 O ATOM 63 CB ASP A 5 2.693 -8.198 5.442 1.00 0.00 C ATOM 64 CG ASP A 5 3.080 -9.183 6.545 1.00 0.00 C ATOM 65 OD1 ASP A 5 4.149 -9.765 6.446 1.00 0.00 O ATOM 66 OD2 ASP A 5 2.303 -9.340 7.473 1.00 0.00 O ATOM 0 H ASP A 5 4.412 -6.892 6.712 1.00 0.00 H new ATOM 0 HA ASP A 5 4.476 -8.466 4.263 1.00 0.00 H new ATOM 0 HB2 ASP A 5 2.109 -7.378 5.861 1.00 0.00 H new ATOM 0 HB3 ASP A 5 2.063 -8.693 4.703 1.00 0.00 H new ATOM 71 N PHE A 6 3.131 -5.441 4.237 1.00 0.00 N ATOM 72 CA PHE A 6 2.740 -4.340 3.311 1.00 0.00 C ATOM 73 C PHE A 6 3.891 -4.041 2.347 1.00 0.00 C ATOM 74 O PHE A 6 3.744 -4.125 1.144 1.00 0.00 O ATOM 75 CB PHE A 6 2.425 -3.084 4.126 1.00 0.00 C ATOM 76 CG PHE A 6 2.080 -1.949 3.191 1.00 0.00 C ATOM 77 CD1 PHE A 6 3.100 -1.175 2.624 1.00 0.00 C ATOM 78 CD2 PHE A 6 0.742 -1.672 2.892 1.00 0.00 C ATOM 79 CE1 PHE A 6 2.780 -0.122 1.758 1.00 0.00 C ATOM 80 CE2 PHE A 6 0.421 -0.620 2.025 1.00 0.00 C ATOM 81 CZ PHE A 6 1.441 0.156 1.459 1.00 0.00 C ATOM 0 H PHE A 6 3.022 -5.231 5.229 1.00 0.00 H new ATOM 0 HA PHE A 6 1.861 -4.642 2.741 1.00 0.00 H new ATOM 0 HB2 PHE A 6 1.593 -3.277 4.803 1.00 0.00 H new ATOM 0 HB3 PHE A 6 3.282 -2.813 4.743 1.00 0.00 H new ATOM 0 HD1 PHE A 6 4.133 -1.390 2.854 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -0.044 -2.270 3.330 1.00 0.00 H new ATOM 0 HE1 PHE A 6 3.566 0.476 1.321 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -0.612 -0.407 1.793 1.00 0.00 H new ATOM 0 HZ PHE A 6 1.194 0.969 0.792 1.00 0.00 H new ATOM 91 N ARG A 7 5.033 -3.684 2.866 1.00 0.00 N ATOM 92 CA ARG A 7 6.188 -3.355 1.983 1.00 0.00 C ATOM 93 C ARG A 7 6.401 -4.475 0.961 1.00 0.00 C ATOM 94 O ARG A 7 6.768 -4.232 -0.171 1.00 0.00 O ATOM 95 CB ARG A 7 7.448 -3.195 2.838 1.00 0.00 C ATOM 96 CG ARG A 7 8.606 -2.717 1.960 1.00 0.00 C ATOM 97 CD ARG A 7 9.870 -2.589 2.809 1.00 0.00 C ATOM 98 NE ARG A 7 9.646 -1.578 3.880 1.00 0.00 N ATOM 99 CZ ARG A 7 10.465 -1.506 4.894 1.00 0.00 C ATOM 100 NH1 ARG A 7 11.484 -2.317 4.971 1.00 0.00 N ATOM 101 NH2 ARG A 7 10.261 -0.621 5.832 1.00 0.00 N ATOM 0 H ARG A 7 5.217 -3.606 3.866 1.00 0.00 H new ATOM 0 HA ARG A 7 5.983 -2.425 1.453 1.00 0.00 H new ATOM 0 HB2 ARG A 7 7.267 -2.480 3.640 1.00 0.00 H new ATOM 0 HB3 ARG A 7 7.703 -4.144 3.309 1.00 0.00 H new ATOM 0 HG2 ARG A 7 8.773 -3.421 1.144 1.00 0.00 H new ATOM 0 HG3 ARG A 7 8.361 -1.756 1.507 1.00 0.00 H new ATOM 0 HD2 ARG A 7 10.124 -3.553 3.251 1.00 0.00 H new ATOM 0 HD3 ARG A 7 10.713 -2.293 2.184 1.00 0.00 H new ATOM 0 HE ARG A 7 8.851 -0.941 3.821 1.00 0.00 H new ATOM 0 HH11 ARG A 7 11.642 -3.009 4.238 1.00 0.00 H new ATOM 0 HH12 ARG A 7 12.123 -2.259 5.764 1.00 0.00 H new ATOM 0 HH21 ARG A 7 9.463 0.012 5.771 1.00 0.00 H new ATOM 0 HH22 ARG A 7 10.899 -0.562 6.625 1.00 0.00 H new ATOM 115 N ALA A 8 6.186 -5.700 1.353 1.00 0.00 N ATOM 116 CA ALA A 8 6.374 -6.835 0.405 1.00 0.00 C ATOM 117 C ALA A 8 5.278 -6.820 -0.667 1.00 0.00 C ATOM 118 O ALA A 8 5.477 -7.284 -1.772 1.00 0.00 O ATOM 119 CB ALA A 8 6.296 -8.153 1.179 1.00 0.00 C ATOM 0 H ALA A 8 5.887 -5.965 2.292 1.00 0.00 H new ATOM 0 HA ALA A 8 7.346 -6.737 -0.077 1.00 0.00 H new ATOM 0 HB1 ALA A 8 6.433 -8.987 0.491 1.00 0.00 H new ATOM 0 HB2 ALA A 8 7.078 -8.176 1.938 1.00 0.00 H new ATOM 0 HB3 ALA A 8 5.321 -8.235 1.660 1.00 0.00 H new ATOM 125 N VAL A 9 4.119 -6.316 -0.345 1.00 0.00 N ATOM 126 CA VAL A 9 3.009 -6.303 -1.344 1.00 0.00 C ATOM 127 C VAL A 9 3.273 -5.279 -2.455 1.00 0.00 C ATOM 128 O VAL A 9 3.174 -5.590 -3.625 1.00 0.00 O ATOM 129 CB VAL A 9 1.696 -5.953 -0.641 1.00 0.00 C ATOM 130 CG1 VAL A 9 0.592 -5.782 -1.686 1.00 0.00 C ATOM 131 CG2 VAL A 9 1.316 -7.079 0.322 1.00 0.00 C ATOM 0 H VAL A 9 3.891 -5.913 0.564 1.00 0.00 H new ATOM 0 HA VAL A 9 2.945 -7.293 -1.795 1.00 0.00 H new ATOM 0 HB VAL A 9 1.818 -5.025 -0.083 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -0.345 -5.533 -1.188 1.00 0.00 H new ATOM 0 HG12 VAL A 9 0.862 -4.980 -2.373 1.00 0.00 H new ATOM 0 HG13 VAL A 9 0.471 -6.711 -2.243 1.00 0.00 H new ATOM 0 HG21 VAL A 9 0.381 -6.829 0.823 1.00 0.00 H new ATOM 0 HG22 VAL A 9 1.193 -8.008 -0.235 1.00 0.00 H new ATOM 0 HG23 VAL A 9 2.103 -7.203 1.065 1.00 0.00 H new ATOM 161 N GLY A 11 6.126 -3.291 -2.483 1.00 0.00 N ATOM 162 CA GLY A 11 7.594 -3.104 -2.646 1.00 0.00 C ATOM 163 C GLY A 11 7.991 -1.699 -2.192 1.00 0.00 C ATOM 164 O GLY A 11 8.978 -1.148 -2.639 1.00 0.00 O ATOM 0 HA2 GLY A 11 8.132 -3.850 -2.062 1.00 0.00 H new ATOM 0 HA3 GLY A 11 7.875 -3.252 -3.689 1.00 0.00 H new ATOM 168 N MET A 12 7.234 -1.113 -1.306 1.00 0.00 N ATOM 169 CA MET A 12 7.572 0.256 -0.828 1.00 0.00 C ATOM 170 C MET A 12 6.919 0.496 0.535 1.00 0.00 C ATOM 171 O MET A 12 5.951 -0.147 0.892 1.00 0.00 O ATOM 172 CB MET A 12 7.060 1.293 -1.831 1.00 0.00 C ATOM 173 CG MET A 12 5.530 1.305 -1.815 1.00 0.00 C ATOM 174 SD MET A 12 4.912 1.644 -3.483 1.00 0.00 S ATOM 175 CE MET A 12 5.407 3.383 -3.560 1.00 0.00 C ATOM 0 H MET A 12 6.396 -1.523 -0.893 1.00 0.00 H new ATOM 0 HA MET A 12 8.654 0.349 -0.734 1.00 0.00 H new ATOM 0 HB2 MET A 12 7.445 2.281 -1.578 1.00 0.00 H new ATOM 0 HB3 MET A 12 7.422 1.057 -2.832 1.00 0.00 H new ATOM 0 HG2 MET A 12 5.152 0.345 -1.464 1.00 0.00 H new ATOM 0 HG3 MET A 12 5.169 2.064 -1.121 1.00 0.00 H new ATOM 0 HE1 MET A 12 4.676 3.944 -4.142 1.00 0.00 H new ATOM 0 HE2 MET A 12 5.458 3.792 -2.551 1.00 0.00 H new ATOM 0 HE3 MET A 12 6.386 3.462 -4.033 1.00 0.00 H new ATOM 185 N THR A 13 7.442 1.414 1.301 1.00 0.00 N ATOM 186 CA THR A 13 6.853 1.692 2.643 1.00 0.00 C ATOM 187 C THR A 13 5.524 2.429 2.476 1.00 0.00 C ATOM 188 O THR A 13 5.298 3.108 1.494 1.00 0.00 O ATOM 189 CB THR A 13 7.816 2.566 3.449 1.00 0.00 C ATOM 190 OG1 THR A 13 8.222 3.672 2.655 1.00 0.00 O ATOM 191 CG2 THR A 13 9.043 1.746 3.851 1.00 0.00 C ATOM 0 H THR A 13 8.252 1.984 1.056 1.00 0.00 H new ATOM 0 HA THR A 13 6.685 0.751 3.166 1.00 0.00 H new ATOM 0 HB THR A 13 7.315 2.925 4.348 1.00 0.00 H new ATOM 0 HG1 THR A 13 8.838 4.235 3.169 1.00 0.00 H new ATOM 0 HG21 THR A 13 9.727 2.372 4.425 1.00 0.00 H new ATOM 0 HG22 THR A 13 8.730 0.898 4.460 1.00 0.00 H new ATOM 0 HG23 THR A 13 9.548 1.384 2.955 1.00 0.00 H new ATOM 199 N ARG A 14 4.640 2.303 3.430 1.00 0.00 N ATOM 200 CA ARG A 14 3.330 3.004 3.327 1.00 0.00 C ATOM 201 C ARG A 14 3.566 4.499 3.090 1.00 0.00 C ATOM 202 O ARG A 14 2.758 5.174 2.486 1.00 0.00 O ATOM 203 CB ARG A 14 2.542 2.813 4.626 1.00 0.00 C ATOM 204 CG ARG A 14 2.162 1.338 4.787 1.00 0.00 C ATOM 205 CD ARG A 14 1.250 1.178 6.008 1.00 0.00 C ATOM 206 NE ARG A 14 1.963 1.682 7.217 1.00 0.00 N ATOM 207 CZ ARG A 14 1.307 1.908 8.324 1.00 0.00 C ATOM 208 NH1 ARG A 14 0.014 1.723 8.373 1.00 0.00 N ATOM 209 NH2 ARG A 14 1.945 2.317 9.387 1.00 0.00 N ATOM 0 H ARG A 14 4.769 1.746 4.274 1.00 0.00 H new ATOM 0 HA ARG A 14 2.763 2.588 2.494 1.00 0.00 H new ATOM 0 HB2 ARG A 14 3.140 3.139 5.477 1.00 0.00 H new ATOM 0 HB3 ARG A 14 1.644 3.430 4.612 1.00 0.00 H new ATOM 0 HG2 ARG A 14 1.654 0.982 3.891 1.00 0.00 H new ATOM 0 HG3 ARG A 14 3.059 0.731 4.907 1.00 0.00 H new ATOM 0 HD2 ARG A 14 0.323 1.731 5.860 1.00 0.00 H new ATOM 0 HD3 ARG A 14 0.979 0.131 6.140 1.00 0.00 H new ATOM 0 HE ARG A 14 2.968 1.851 7.179 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -0.487 1.401 7.545 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -0.494 1.901 9.239 1.00 0.00 H new ATOM 0 HH21 ARG A 14 2.954 2.460 9.353 1.00 0.00 H new ATOM 0 HH22 ARG A 14 1.434 2.494 10.252 1.00 0.00 H new ATOM 223 N SER A 15 4.671 5.020 3.555 1.00 0.00 N ATOM 224 CA SER A 15 4.942 6.473 3.353 1.00 0.00 C ATOM 225 C SER A 15 4.999 6.764 1.853 1.00 0.00 C ATOM 226 O SER A 15 4.401 7.705 1.369 1.00 0.00 O ATOM 227 CB SER A 15 6.279 6.845 3.997 1.00 0.00 C ATOM 228 OG SER A 15 6.438 8.257 3.964 1.00 0.00 O ATOM 0 H SER A 15 5.392 4.507 4.062 1.00 0.00 H new ATOM 0 HA SER A 15 4.149 7.061 3.815 1.00 0.00 H new ATOM 0 HB2 SER A 15 6.312 6.487 5.026 1.00 0.00 H new ATOM 0 HB3 SER A 15 7.099 6.362 3.465 1.00 0.00 H new ATOM 0 HG SER A 15 7.293 8.500 4.377 1.00 0.00 H new ATOM 234 N ALA A 16 5.706 5.955 1.113 1.00 0.00 N ATOM 235 CA ALA A 16 5.798 6.178 -0.356 1.00 0.00 C ATOM 236 C ALA A 16 4.464 5.802 -1.002 1.00 0.00 C ATOM 237 O ALA A 16 3.958 6.499 -1.859 1.00 0.00 O ATOM 238 CB ALA A 16 6.911 5.303 -0.934 1.00 0.00 C ATOM 0 H ALA A 16 6.224 5.149 1.463 1.00 0.00 H new ATOM 0 HA ALA A 16 6.021 7.226 -0.558 1.00 0.00 H new ATOM 0 HB1 ALA A 16 6.980 5.465 -2.010 1.00 0.00 H new ATOM 0 HB2 ALA A 16 7.860 5.565 -0.466 1.00 0.00 H new ATOM 0 HB3 ALA A 16 6.688 4.254 -0.739 1.00 0.00 H new ATOM 244 N PHE A 17 3.885 4.706 -0.591 1.00 0.00 N ATOM 245 CA PHE A 17 2.582 4.286 -1.178 1.00 0.00 C ATOM 246 C PHE A 17 1.544 5.383 -0.935 1.00 0.00 C ATOM 247 O PHE A 17 0.690 5.638 -1.760 1.00 0.00 O ATOM 248 CB PHE A 17 2.117 2.985 -0.516 1.00 0.00 C ATOM 249 CG PHE A 17 0.999 2.378 -1.330 1.00 0.00 C ATOM 250 CD1 PHE A 17 1.271 1.811 -2.580 1.00 0.00 C ATOM 251 CD2 PHE A 17 -0.310 2.381 -0.832 1.00 0.00 C ATOM 252 CE1 PHE A 17 0.234 1.247 -3.334 1.00 0.00 C ATOM 253 CE2 PHE A 17 -1.347 1.819 -1.587 1.00 0.00 C ATOM 254 CZ PHE A 17 -1.075 1.251 -2.837 1.00 0.00 C ATOM 0 H PHE A 17 4.259 4.084 0.126 1.00 0.00 H new ATOM 0 HA PHE A 17 2.699 4.123 -2.249 1.00 0.00 H new ATOM 0 HB2 PHE A 17 2.949 2.285 -0.442 1.00 0.00 H new ATOM 0 HB3 PHE A 17 1.775 3.183 0.500 1.00 0.00 H new ATOM 0 HD1 PHE A 17 2.281 1.808 -2.963 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -0.520 2.817 0.134 1.00 0.00 H new ATOM 0 HE1 PHE A 17 0.444 0.809 -4.299 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -2.357 1.824 -1.205 1.00 0.00 H new ATOM 0 HZ PHE A 17 -1.875 0.816 -3.418 1.00 0.00 H new ATOM 264 N ALA A 18 1.614 6.038 0.191 1.00 0.00 N ATOM 265 CA ALA A 18 0.636 7.123 0.484 1.00 0.00 C ATOM 266 C ALA A 18 0.735 8.198 -0.602 1.00 0.00 C ATOM 267 O ALA A 18 -0.145 9.020 -0.758 1.00 0.00 O ATOM 268 CB ALA A 18 0.958 7.745 1.844 1.00 0.00 C ATOM 0 H ALA A 18 2.306 5.869 0.921 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.373 6.711 0.502 1.00 0.00 H new ATOM 0 HB1 ALA A 18 0.243 8.539 2.059 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.895 6.980 2.618 1.00 0.00 H new ATOM 0 HB3 ALA A 18 1.966 8.160 1.825 1.00 0.00 H new ATOM 274 N ASN A 19 1.807 8.200 -1.347 1.00 0.00 N ATOM 275 CA ASN A 19 1.974 9.221 -2.422 1.00 0.00 C ATOM 276 C ASN A 19 0.823 9.118 -3.432 1.00 0.00 C ATOM 277 O ASN A 19 0.379 10.109 -3.979 1.00 0.00 O ATOM 278 CB ASN A 19 3.301 8.977 -3.144 1.00 0.00 C ATOM 279 CG ASN A 19 4.457 9.137 -2.155 1.00 0.00 C ATOM 280 OD1 ASN A 19 4.294 9.716 -1.100 1.00 0.00 O ATOM 281 ND2 ASN A 19 5.628 8.644 -2.454 1.00 0.00 N ATOM 0 H ASN A 19 2.577 7.537 -1.258 1.00 0.00 H new ATOM 0 HA ASN A 19 1.968 10.215 -1.975 1.00 0.00 H new ATOM 0 HB2 ASN A 19 3.314 7.976 -3.576 1.00 0.00 H new ATOM 0 HB3 ASN A 19 3.414 9.681 -3.968 1.00 0.00 H new ATOM 0 HD21 ASN A 19 6.406 8.745 -1.802 1.00 0.00 H new ATOM 0 HD22 ASN A 19 5.765 8.158 -3.340 1.00 0.00 H new ATOM 288 N LEU A 20 0.343 7.931 -3.692 1.00 0.00 N ATOM 289 CA LEU A 20 -0.780 7.767 -4.666 1.00 0.00 C ATOM 290 C LEU A 20 -2.035 8.473 -4.140 1.00 0.00 C ATOM 291 O LEU A 20 -2.227 8.598 -2.949 1.00 0.00 O ATOM 292 CB LEU A 20 -1.083 6.278 -4.838 1.00 0.00 C ATOM 293 CG LEU A 20 0.186 5.537 -5.264 1.00 0.00 C ATOM 294 CD1 LEU A 20 -0.117 4.043 -5.380 1.00 0.00 C ATOM 295 CD2 LEU A 20 0.656 6.067 -6.621 1.00 0.00 C ATOM 0 H LEU A 20 0.680 7.065 -3.272 1.00 0.00 H new ATOM 0 HA LEU A 20 -0.492 8.204 -5.622 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -1.460 5.864 -3.903 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -1.864 6.140 -5.586 1.00 0.00 H new ATOM 0 HG LEU A 20 0.968 5.696 -4.522 1.00 0.00 H new ATOM 0 HD11 LEU A 20 0.785 3.511 -5.683 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -0.454 3.664 -4.415 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -0.898 3.887 -6.124 1.00 0.00 H new ATOM 0 HD21 LEU A 20 1.560 5.539 -6.924 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -0.125 5.907 -7.365 1.00 0.00 H new ATOM 0 HD23 LEU A 20 0.868 7.133 -6.542 1.00 0.00 H new ATOM 307 N PRO A 21 -2.891 8.926 -5.024 1.00 0.00 N ATOM 308 CA PRO A 21 -4.154 9.619 -4.634 1.00 0.00 C ATOM 309 C PRO A 21 -4.851 8.929 -3.456 1.00 0.00 C ATOM 310 O PRO A 21 -4.867 7.719 -3.351 1.00 0.00 O ATOM 311 CB PRO A 21 -5.001 9.544 -5.904 1.00 0.00 C ATOM 312 CG PRO A 21 -4.006 9.607 -7.012 1.00 0.00 C ATOM 313 CD PRO A 21 -2.773 8.845 -6.510 1.00 0.00 C ATOM 0 HA PRO A 21 -3.982 10.639 -4.291 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -5.581 8.622 -5.942 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -5.711 10.370 -5.959 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -4.403 9.154 -7.920 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -3.756 10.640 -7.254 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -2.772 7.811 -6.856 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -1.848 9.301 -6.864 1.00 0.00 H new ATOM 321 N LEU A 22 -5.411 9.699 -2.565 1.00 0.00 N ATOM 322 CA LEU A 22 -6.082 9.116 -1.366 1.00 0.00 C ATOM 323 C LEU A 22 -7.175 8.124 -1.781 1.00 0.00 C ATOM 324 O LEU A 22 -7.382 7.114 -1.138 1.00 0.00 O ATOM 325 CB LEU A 22 -6.710 10.248 -0.548 1.00 0.00 C ATOM 326 CG LEU A 22 -7.308 9.685 0.741 1.00 0.00 C ATOM 327 CD1 LEU A 22 -6.983 10.619 1.907 1.00 0.00 C ATOM 328 CD2 LEU A 22 -8.826 9.573 0.586 1.00 0.00 C ATOM 0 H LEU A 22 -5.433 10.717 -2.616 1.00 0.00 H new ATOM 0 HA LEU A 22 -5.340 8.584 -0.771 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -5.957 11.000 -0.312 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -7.484 10.745 -1.132 1.00 0.00 H new ATOM 0 HG LEU A 22 -6.886 8.700 0.939 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -7.410 10.216 2.826 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -5.902 10.703 2.016 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -7.405 11.605 1.712 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -9.257 9.172 1.503 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -9.245 10.560 0.389 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -9.059 8.908 -0.245 1.00 0.00 H new ATOM 340 N TRP A 23 -7.891 8.408 -2.834 1.00 0.00 N ATOM 341 CA TRP A 23 -8.985 7.488 -3.263 1.00 0.00 C ATOM 342 C TRP A 23 -8.408 6.280 -4.010 1.00 0.00 C ATOM 343 O TRP A 23 -8.961 5.197 -3.976 1.00 0.00 O ATOM 344 CB TRP A 23 -9.948 8.243 -4.182 1.00 0.00 C ATOM 345 CG TRP A 23 -9.258 8.573 -5.465 1.00 0.00 C ATOM 346 CD1 TRP A 23 -8.711 9.773 -5.766 1.00 0.00 C ATOM 347 CD2 TRP A 23 -9.033 7.718 -6.623 1.00 0.00 C ATOM 348 NE1 TRP A 23 -8.163 9.709 -7.035 1.00 0.00 N ATOM 349 CE2 TRP A 23 -8.337 8.463 -7.604 1.00 0.00 C ATOM 350 CE3 TRP A 23 -9.361 6.382 -6.913 1.00 0.00 C ATOM 351 CZ2 TRP A 23 -7.978 7.901 -8.831 1.00 0.00 C ATOM 352 CZ3 TRP A 23 -9.003 5.813 -8.147 1.00 0.00 C ATOM 353 CH2 TRP A 23 -8.313 6.572 -9.102 1.00 0.00 C ATOM 0 H TRP A 23 -7.767 9.236 -3.416 1.00 0.00 H new ATOM 0 HA TRP A 23 -9.515 7.133 -2.379 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -10.832 7.636 -4.378 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -10.290 9.156 -3.696 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -8.703 10.639 -5.121 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -7.689 10.487 -7.494 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -9.892 5.789 -6.183 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -7.446 8.489 -9.564 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -9.261 4.786 -8.360 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -8.040 6.129 -10.048 1.00 0.00 H new ATOM 364 N ARG A 24 -7.313 6.454 -4.696 1.00 0.00 N ATOM 365 CA ARG A 24 -6.725 5.321 -5.470 1.00 0.00 C ATOM 366 C ARG A 24 -6.150 4.260 -4.526 1.00 0.00 C ATOM 367 O ARG A 24 -6.371 3.079 -4.704 1.00 0.00 O ATOM 368 CB ARG A 24 -5.606 5.846 -6.370 1.00 0.00 C ATOM 369 CG ARG A 24 -5.082 4.704 -7.244 1.00 0.00 C ATOM 370 CD ARG A 24 -4.025 5.240 -8.209 1.00 0.00 C ATOM 371 NE ARG A 24 -2.694 4.674 -7.855 1.00 0.00 N ATOM 372 CZ ARG A 24 -1.717 4.723 -8.719 1.00 0.00 C ATOM 373 NH1 ARG A 24 -1.917 5.235 -9.902 1.00 0.00 N ATOM 374 NH2 ARG A 24 -0.541 4.251 -8.402 1.00 0.00 N ATOM 0 H ARG A 24 -6.798 7.332 -4.755 1.00 0.00 H new ATOM 0 HA ARG A 24 -7.512 4.869 -6.073 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -5.978 6.657 -6.996 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -4.798 6.256 -5.764 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -4.654 3.921 -6.618 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -5.903 4.253 -7.802 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -4.284 4.973 -9.233 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -3.993 6.328 -8.162 1.00 0.00 H new ATOM 0 HE ARG A 24 -2.546 4.249 -6.940 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -2.837 5.597 -10.152 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -1.153 5.273 -10.577 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -0.386 3.844 -7.479 1.00 0.00 H new ATOM 0 HH22 ARG A 24 0.223 4.289 -9.077 1.00 0.00 H new ATOM 388 N GLN A 25 -5.402 4.662 -3.536 1.00 0.00 N ATOM 389 CA GLN A 25 -4.806 3.659 -2.604 1.00 0.00 C ATOM 390 C GLN A 25 -5.886 2.679 -2.137 1.00 0.00 C ATOM 391 O GLN A 25 -5.655 1.489 -2.047 1.00 0.00 O ATOM 392 CB GLN A 25 -4.191 4.372 -1.401 1.00 0.00 C ATOM 393 CG GLN A 25 -5.161 5.445 -0.892 1.00 0.00 C ATOM 394 CD GLN A 25 -4.593 6.083 0.376 1.00 0.00 C ATOM 395 OE1 GLN A 25 -4.885 5.649 1.473 1.00 0.00 O ATOM 396 NE2 GLN A 25 -3.788 7.104 0.269 1.00 0.00 N ATOM 0 H GLN A 25 -5.177 5.636 -3.331 1.00 0.00 H new ATOM 0 HA GLN A 25 -4.025 3.105 -3.125 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -3.978 3.654 -0.609 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -3.242 4.828 -1.681 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -5.314 6.205 -1.658 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -6.135 5.002 -0.684 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -3.544 7.467 -0.653 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -3.402 7.539 1.107 1.00 0.00 H new ATOM 405 N GLN A 26 -7.069 3.156 -1.848 1.00 0.00 N ATOM 406 CA GLN A 26 -8.153 2.224 -1.425 1.00 0.00 C ATOM 407 C GLN A 26 -8.510 1.326 -2.609 1.00 0.00 C ATOM 408 O GLN A 26 -8.790 0.153 -2.457 1.00 0.00 O ATOM 409 CB GLN A 26 -9.390 3.016 -0.998 1.00 0.00 C ATOM 410 CG GLN A 26 -9.079 3.813 0.271 1.00 0.00 C ATOM 411 CD GLN A 26 -10.313 4.619 0.688 1.00 0.00 C ATOM 412 OE1 GLN A 26 -11.235 4.786 -0.087 1.00 0.00 O ATOM 413 NE2 GLN A 26 -10.370 5.128 1.888 1.00 0.00 N ATOM 0 H GLN A 26 -7.329 4.142 -1.886 1.00 0.00 H new ATOM 0 HA GLN A 26 -7.812 1.623 -0.582 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -9.695 3.691 -1.797 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -10.224 2.338 -0.818 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -8.785 3.137 1.074 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -8.237 4.483 0.095 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -9.597 4.988 2.539 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -11.188 5.666 2.176 1.00 0.00 H new ATOM 422 N ASN A 27 -8.492 1.874 -3.792 1.00 0.00 N ATOM 423 CA ASN A 27 -8.817 1.067 -5.002 1.00 0.00 C ATOM 424 C ASN A 27 -7.790 -0.061 -5.154 1.00 0.00 C ATOM 425 O ASN A 27 -8.139 -1.213 -5.310 1.00 0.00 O ATOM 426 CB ASN A 27 -8.765 1.973 -6.237 1.00 0.00 C ATOM 427 CG ASN A 27 -9.286 1.212 -7.459 1.00 0.00 C ATOM 428 OD1 ASN A 27 -8.519 0.808 -8.309 1.00 0.00 O ATOM 429 ND2 ASN A 27 -10.568 0.997 -7.580 1.00 0.00 N ATOM 0 H ASN A 27 -8.265 2.852 -3.974 1.00 0.00 H new ATOM 0 HA ASN A 27 -9.814 0.638 -4.901 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -9.366 2.867 -6.070 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -7.742 2.306 -6.413 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -10.926 0.489 -8.389 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -11.212 1.337 -6.865 1.00 0.00 H new ATOM 436 N LEU A 28 -6.528 0.267 -5.116 1.00 0.00 N ATOM 437 CA LEU A 28 -5.475 -0.782 -5.254 1.00 0.00 C ATOM 438 C LEU A 28 -5.426 -1.654 -3.996 1.00 0.00 C ATOM 439 O LEU A 28 -5.087 -2.818 -4.054 1.00 0.00 O ATOM 440 CB LEU A 28 -4.110 -0.113 -5.435 1.00 0.00 C ATOM 441 CG LEU A 28 -4.160 0.877 -6.600 1.00 0.00 C ATOM 442 CD1 LEU A 28 -2.766 1.472 -6.814 1.00 0.00 C ATOM 443 CD2 LEU A 28 -4.601 0.150 -7.872 1.00 0.00 C ATOM 0 H LEU A 28 -6.179 1.218 -4.995 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.712 -1.402 -6.119 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.826 0.405 -4.519 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.348 -0.869 -5.623 1.00 0.00 H new ATOM 0 HG LEU A 28 -4.870 1.672 -6.373 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.795 2.179 -7.643 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.448 1.988 -5.908 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.061 0.673 -7.043 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.636 0.857 -8.701 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.891 -0.644 -8.102 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.591 -0.281 -7.720 1.00 0.00 H new ATOM 455 N ARG A 29 -5.736 -1.099 -2.856 1.00 0.00 N ATOM 456 CA ARG A 29 -5.688 -1.906 -1.603 1.00 0.00 C ATOM 457 C ARG A 29 -6.942 -2.777 -1.475 1.00 0.00 C ATOM 458 O ARG A 29 -6.858 -3.941 -1.136 1.00 0.00 O ATOM 459 CB ARG A 29 -5.582 -0.966 -0.399 1.00 0.00 C ATOM 460 CG ARG A 29 -4.167 -0.384 -0.338 1.00 0.00 C ATOM 461 CD ARG A 29 -4.064 0.597 0.831 1.00 0.00 C ATOM 462 NE ARG A 29 -5.052 1.695 0.639 1.00 0.00 N ATOM 463 CZ ARG A 29 -5.352 2.488 1.631 1.00 0.00 C ATOM 464 NH1 ARG A 29 -4.786 2.322 2.796 1.00 0.00 N ATOM 465 NH2 ARG A 29 -6.218 3.448 1.457 1.00 0.00 N ATOM 0 H ARG A 29 -6.019 -0.126 -2.738 1.00 0.00 H new ATOM 0 HA ARG A 29 -4.817 -2.560 -1.636 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -6.315 -0.164 -0.483 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -5.806 -1.507 0.521 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -3.438 -1.186 -0.218 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -3.931 0.124 -1.273 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -4.255 0.081 1.772 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -3.055 1.006 0.890 1.00 0.00 H new ATOM 0 HE ARG A 29 -5.495 1.827 -0.270 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -4.108 1.572 2.932 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -5.021 2.943 3.570 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -6.659 3.578 0.547 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -6.454 4.069 2.231 1.00 0.00 H new ATOM 479 N ARG A 30 -8.100 -2.239 -1.741 1.00 0.00 N ATOM 480 CA ARG A 30 -9.334 -3.071 -1.632 1.00 0.00 C ATOM 481 C ARG A 30 -9.237 -4.238 -2.616 1.00 0.00 C ATOM 482 O ARG A 30 -9.573 -5.361 -2.298 1.00 0.00 O ATOM 483 CB ARG A 30 -10.567 -2.221 -1.950 1.00 0.00 C ATOM 484 CG ARG A 30 -10.863 -1.291 -0.772 1.00 0.00 C ATOM 485 CD ARG A 30 -12.109 -0.459 -1.076 1.00 0.00 C ATOM 486 NE ARG A 30 -11.897 0.307 -2.335 1.00 0.00 N ATOM 487 CZ ARG A 30 -12.909 0.856 -2.947 1.00 0.00 C ATOM 488 NH1 ARG A 30 -14.113 0.731 -2.459 1.00 0.00 N ATOM 489 NH2 ARG A 30 -12.719 1.531 -4.046 1.00 0.00 N ATOM 0 H ARG A 30 -8.246 -1.271 -2.026 1.00 0.00 H new ATOM 0 HA ARG A 30 -9.427 -3.455 -0.616 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -10.396 -1.637 -2.854 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -11.425 -2.864 -2.144 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -11.016 -1.875 0.136 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -10.011 -0.636 -0.590 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -12.979 -1.109 -1.175 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -12.314 0.224 -0.252 1.00 0.00 H new ATOM 0 HE ARG A 30 -10.957 0.403 -2.720 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -14.262 0.204 -1.599 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -14.905 1.161 -2.938 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -11.778 1.630 -4.428 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -13.511 1.960 -4.524 1.00 0.00 H new ATOM 503 N GLU A 31 -8.767 -3.984 -3.807 1.00 0.00 N ATOM 504 CA GLU A 31 -8.627 -5.083 -4.804 1.00 0.00 C ATOM 505 C GLU A 31 -7.587 -6.085 -4.300 1.00 0.00 C ATOM 506 O GLU A 31 -7.467 -7.182 -4.808 1.00 0.00 O ATOM 507 CB GLU A 31 -8.152 -4.503 -6.141 1.00 0.00 C ATOM 508 CG GLU A 31 -9.353 -4.241 -7.050 1.00 0.00 C ATOM 509 CD GLU A 31 -10.372 -3.373 -6.308 1.00 0.00 C ATOM 510 OE1 GLU A 31 -9.967 -2.658 -5.406 1.00 0.00 O ATOM 511 OE2 GLU A 31 -11.540 -3.438 -6.655 1.00 0.00 O ATOM 0 H GLU A 31 -8.474 -3.063 -4.133 1.00 0.00 H new ATOM 0 HA GLU A 31 -9.589 -5.578 -4.939 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -7.604 -3.576 -5.971 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -7.463 -5.196 -6.624 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -9.030 -3.741 -7.963 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -9.811 -5.184 -7.348 1.00 0.00 H new ATOM 518 N ARG A 32 -6.821 -5.704 -3.313 1.00 0.00 N ATOM 519 CA ARG A 32 -5.768 -6.618 -2.786 1.00 0.00 C ATOM 520 C ARG A 32 -6.320 -7.467 -1.635 1.00 0.00 C ATOM 521 O ARG A 32 -5.737 -8.464 -1.259 1.00 0.00 O ATOM 522 CB ARG A 32 -4.589 -5.784 -2.283 1.00 0.00 C ATOM 523 CG ARG A 32 -3.280 -6.507 -2.606 1.00 0.00 C ATOM 524 CD ARG A 32 -2.781 -6.065 -3.982 1.00 0.00 C ATOM 525 NE ARG A 32 -3.945 -5.735 -4.849 1.00 0.00 N ATOM 526 CZ ARG A 32 -3.766 -5.071 -5.959 1.00 0.00 C ATOM 527 NH1 ARG A 32 -2.566 -4.689 -6.304 1.00 0.00 N ATOM 528 NH2 ARG A 32 -4.785 -4.788 -6.722 1.00 0.00 N ATOM 0 H ARG A 32 -6.880 -4.798 -2.849 1.00 0.00 H new ATOM 0 HA ARG A 32 -5.443 -7.284 -3.585 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -4.599 -4.800 -2.752 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -4.674 -5.625 -1.208 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -2.531 -6.283 -1.846 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -3.435 -7.586 -2.593 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -2.130 -5.196 -3.883 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -2.188 -6.858 -4.438 1.00 0.00 H new ATOM 0 HE ARG A 32 -4.883 -6.028 -4.576 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -1.769 -4.909 -5.707 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -2.425 -4.170 -7.171 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -5.723 -5.085 -6.452 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -4.644 -4.269 -7.589 1.00 0.00 H new ATOM 542 N GLY A 33 -7.435 -7.090 -1.071 1.00 0.00 N ATOM 543 CA GLY A 33 -8.004 -7.893 0.052 1.00 0.00 C ATOM 544 C GLY A 33 -7.469 -7.374 1.389 1.00 0.00 C ATOM 545 O GLY A 33 -7.845 -7.849 2.444 1.00 0.00 O ATOM 0 H GLY A 33 -7.975 -6.266 -1.336 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -9.092 -7.833 0.038 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -7.741 -8.944 -0.071 1.00 0.00 H new